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| SMILES: | S(Oc1cc2CCC3C4CCC(O)C4(CCC3c2cc1OC)C)(=O)(=O)[O-] |
| InChI: | InChI=1/C19H26O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23)16(24-2)10-14(11)12/h9-10,12-13,15,18,20H,3-8H2,1-2H3,(H,21,22,23)/p-1/t12-,13-,15-,18-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=98.2396 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.469 g/mol | logS: -4.88509 | SlogP: 2.75117 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0853777 | Sterimol/B1: 2.78562 | Sterimol/B2: 3.54877 | Sterimol/B3: 4.71423 | |||
| Sterimol/B4: 6.4885 | Sterimol/L: 16.0018 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 575.451 | Positive charged surface: 370.082 | Negative charged surface: 205.37 | Volume: 341 | |||
| Hydrophobic surface: 399.556 | Hydrophilic surface: 175.895 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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